Compound information
- Natural Products
- ZC723786
- Molecular Formula
- C10H9NO
- Molecular Weight
- 159.068413908 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-3-(p-tolyl)propanenitrile
- InChI
- InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
- InChI Key
- AIECDYDQPCANJK-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)CC#N)cc1
- Source
- ZINC000000095728
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 1.545 |
| LogS | -2.931 | LogD | 1.482 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.74 |
| HIA | 0.966 | F20 % | 0.972 |
| F30 % | 0.97 | Caco-2 | -4.318 |
| MDCK | -4.517 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 59.199 |
| VD | 0.516 | Fu | 0.449 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.793 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.492 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 0.344 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.577 | CYP2E1 substrate | 0.469 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.376 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.716 | CL | 9.204 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.838 |
| FDAMDD | 0.246 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.282 | Eye Corrosion | 0.992 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.588 | IGC50 | 3.179 |
| LC50FM | 4.307 | LC50DM | 3.125 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.102 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.032 | NR-Aromatase | 0.029 |
| NR-ER | 0.235 | NR-ER-LBD | 0.418 |
| NR-PPAR-gamma | 0.224 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.548 | SR-HSE | 0.085 |
| SR-MMP | 0.006 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.